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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3MgBr (Methyl Magnesium Bromide)
1A1 C3V
1910171554
InChI=1S/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1 INChIKey=
CCSD(T)=FULL/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-3.2189 |
|
-3.2189 |
0.0000 |
0.0000 |
Mg2 |
0.0000 |
0.0000 |
-1.1294 |
|
-1.1294 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
0.0000 |
1.2499 |
|
1.2499 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0148 |
-3.6262 |
|
-3.6262 |
0.8740 |
-0.5156 |
H5 |
0.8788 |
-0.5074 |
-3.6262 |
|
-3.6262 |
0.0095 |
1.0148 |
H6 |
-0.8788 |
-0.5074 |
-3.6262 |
|
-3.6262 |
-0.8836 |
-0.4991 |
Atom - Atom Distances (Å)
|
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
C1 |
| 2.0895 |
4.4688 |
1.0935 |
1.0935 |
1.0935 |
Mg2 |
2.0895 |
| 2.3793 |
2.6951 |
2.6951 |
2.6951 |
Br3 |
4.4688 |
2.3793 |
| 4.9805 |
4.9805 |
4.9805 |
H4 |
1.0935 |
2.6951 |
4.9805 |
| 1.7577 |
1.7577 |
H5 |
1.0935 |
2.6951 |
4.9805 |
1.7577 |
| 1.7577 |
H6 |
1.0935 |
2.6951 |
4.9805 |
1.7577 |
1.7577 |
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Maximum atom distance is 4.9805Å
between atoms Br3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
Mg2 |
Br3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg2 |
C1 |
H4 |
111.867 |
|
Mg2 |
C1 |
H5 |
111.867 |
Mg2 |
C1 |
H6 |
111.867 |
|
H4 |
C1 |
H5 |
106.973 |
H4 |
C1 |
H6 |
106.973 |
|
H5 |
C1 |
H6 |
106.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.